Faculty with a focus in Computational Chemistry

Computational Chemistry is the application of the fundamental theories of physics that describe the attractive and repulsive forces acting between atoms and molecules, to chemical and biological problems. Because of the large number of attractive and repulsive forces acting in even the smallest chemical systems, solutions to these problems require powerful computer hardware and software.

Computational chemists may work on simple molecular systems, such as the calculation of the magnitude and shape of the barrier to rotation around the C-C bond in ethane, or on much more complicated problems, such as the structure of a drug-protein complex, or a protein-DNA complex.

Faculty with a focus in Computational Chemistry include the following (explanation of the symbols, *, §, ‡ are listed below):